[(1R,4R)-3,4-bis[bis(phenylmethoxy)phosphoryloxy]-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-oxo-phenylmethoxyphosphanium

C47H56O17P3+ — CID 138978188

IUPAC[(1R,4R)-3,4-bis[bis(phenylmethoxy)phosphoryloxy]-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-oxo-phenylmethoxyphosphanium
SMILESCOCOC1C(OCOC)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OCOC)[C@@H]1O[P+](=O)OCc1ccccc1
InChIInChI=1S/C47H56O17P3/c1-51-34-54-42-43(55-35-52-2)46(63-66(49,58-30-38-21-11-5-12-22-38)59-31-39-23-13-6-14-24-39)47(44(56-36-53-3)45(42)62-65(48)57-29-37-19-9-4-10-20-37)64-67(50,60-32-40-25-15-7-16-26-40)61-33-41-27-17-8-18-28-41/h4-28,42-47H,29-36H2,1-3H3/q+1/t42?,43?,44?,45-,46-,47?/m1/s1
InChIKeyQEYQOCUGAABJHF-SBDWDUDDSA-N
MW985.87 g/mol
LogP10.08
Rot. Bonds30

About [(1R,4R)-3,4-bis[bis(phenylmethoxy)phosphoryloxy]-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-oxo-phenylmethoxyphosphanium

[(1R,4R)-3,4-bis[bis(phenylmethoxy)phosphoryloxy]-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-oxo-phenylmethoxyphosphanium (PubChem CID 138978188) has the molecular formula C47H56O17P3+ and a molecular weight of 985.87 g/mol. Its IUPAC name is [(1R,4R)-3,4-bis[bis(phenylmethoxy)phosphoryloxy]-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-oxo-phenylmethoxyphosphanium.

Molecular Properties

Compound Name[(1R,4R)-3,4-bis[bis(phenylmethoxy)phosphoryloxy]-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-oxo-phenylmethoxyphosphanium
PubChem CID138978188
Molecular FormulaC47H56O17P3+
Molecular Weight985.87 g/mol
Exact Mass985.27
IUPAC Name[(1R,4R)-3,4-bis[bis(phenylmethoxy)phosphoryloxy]-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-oxo-phenylmethoxyphosphanium
SMILESCOCOC1C(OCOC)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OCOC)[C@@H]1O[P+](=O)OCc1ccccc1
InChIInChI=1S/C47H56O17P3/c1-51-34-54-42-43(55-35-52-2)46(63-66(49,58-30-38-21-11-5-12-22-38)59-31-39-23-13-6-14-24-39)47(44(56-36-53-3)45(42)62-65(48)57-29-37-19-9-4-10-20-37)64-67(50,60-32-40-25-15-7-16-26-40)61-33-41-27-17-8-18-28-41/h4-28,42-47H,29-36H2,1-3H3/q+1/t42?,43?,44?,45-,46-,47?/m1/s1
InChIKeyQEYQOCUGAABJHF-SBDWDUDDSA-N
XLogP10.08
TPSA180.43 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.87
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-3,4-bis[bis(phenylmethoxy)phosphoryloxy]-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-oxo-phenylmethoxyphosphanium?
The IUPAC name of [(1R,4R)-3,4-bis[bis(phenylmethoxy)phosphoryloxy]-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-oxo-phenylmethoxyphosphanium (CID 138978188) is [(1R,4R)-3,4-bis[bis(phenylmethoxy)phosphoryloxy]-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-oxo-phenylmethoxyphosphanium.
What is the SMILES notation for [(1R,4R)-3,4-bis[bis(phenylmethoxy)phosphoryloxy]-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-oxo-phenylmethoxyphosphanium?
The canonical SMILES for [(1R,4R)-3,4-bis[bis(phenylmethoxy)phosphoryloxy]-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-oxo-phenylmethoxyphosphanium is COCOC1C(OCOC)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OCOC)[C@@H]1O[P+](=O)OCc1ccccc1.
What is the InChIKey of [(1R,4R)-3,4-bis[bis(phenylmethoxy)phosphoryloxy]-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-oxo-phenylmethoxyphosphanium?
The InChIKey is QEYQOCUGAABJHF-SBDWDUDDSA-N. The full InChI is InChI=1S/C47H56O17P3/c1-51-34-54-42-43(55-35-52-2)46(63-66(49,58-30-38-21-11-5-12-22-38)59-31-39-23-13-6-14-24-39)47(44(56-36-53-3)45(42)62-65(48)57-29-37-19-9-4-10-20-37)64-67(50,60-32-40-25-15-7-16-26-40)61-33-41-27-17-8-18-28-41/h4-28,42-47H,29-36H2,1-3H3/q+1/t42?,43?,44?,45-,46-,47?/m1/s1.
What are the key properties of [(1R,4R)-3,4-bis[bis(phenylmethoxy)phosphoryloxy]-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-oxo-phenylmethoxyphosphanium?
[(1R,4R)-3,4-bis[bis(phenylmethoxy)phosphoryloxy]-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-oxo-phenylmethoxyphosphanium has a molecular weight of 985.87 g/mol, XLogP of 10.08, 30 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-3,4-bis[bis(phenylmethoxy)phosphoryloxy]-2,5,6-tris(methoxymethoxy)cyclohexyl]oxy-oxo-phenylmethoxyphosphanium is sourced from PubChem (CID 138978188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).